(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C22H20F3N7O2 — CID 118969234

IUPAC(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)ncn1
InChIInChI=1S/C22H20F3N7O2/c1-34-19-8-18(27-12-28-19)30-21(33)32-15-3-2-6-31(11-15)17-5-4-16(29-20(17)32)13-7-14(10-26-9-13)22(23,24)25/h4-5,7-10,12,15H,2-3,6,11H2,1H3,(H,27,28,30,33)/t15-/m0/s1
InChIKeyNQOAVQWAJKNBON-HNNXBMFYSA-N
MW471.44 g/mol
LogP3.98
Rot. Bonds3

About (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969234) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID118969234
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)ncn1
InChIInChI=1S/C22H20F3N7O2/c1-34-19-8-18(27-12-28-19)30-21(33)32-15-3-2-6-31(11-15)17-5-4-16(29-20(17)32)13-7-14(10-26-9-13)22(23,24)25/h4-5,7-10,12,15H,2-3,6,11H2,1H3,(H,27,28,30,33)/t15-/m0/s1
InChIKeyNQOAVQWAJKNBON-HNNXBMFYSA-N
XLogP3.98
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 118969234) is (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4cncc(C(F)(F)F)c4)ccc3N3CCC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is NQOAVQWAJKNBON-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-34-19-8-18(27-12-28-19)30-21(33)32-15-3-2-6-31(11-15)17-5-4-16(29-20(17)32)13-7-14(10-26-9-13)22(23,24)25/h4-5,7-10,12,15H,2-3,6,11H2,1H3,(H,27,28,30,33)/t15-/m0/s1.
What are the key properties of (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-methoxypyrimidin-4-yl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).